(1S,3R,6S,8R,11S,12S,15S)-15-[(1S)-1-(dimethylamino)ethyl]-N,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine

C27H48N2 — CID 163189199

IUPAC(1S,3R,6S,8R,11S,12S,15S)-15-[(1S)-1-(dimethylamino)ethyl]-N,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine
SMILESCN[C@H]1CC[C@]23C[C@]24CCC2(C)[C@@H]([C@H](C)N(C)C)CC[C@@]2(C)[C@@H]4CC[C@H]3C1(C)C
InChIInChI=1S/C27H48N2/c1-18(29(7)8)19-11-13-25(5)21-10-9-20-23(2,3)22(28-6)12-14-26(20)17-27(21,26)16-15-24(19,25)4/h18-22,28H,9-17H2,1-8H3/t18-,19+,20-,21-,22-,24?,25-,26+,27-/m0/s1
InChIKeyPLKVWYPBRRRIQG-VIOICAKGSA-N
MW400.70 g/mol
LogP5.96
Rot. Bonds3

About (1S,3R,6S,8R,11S,12S,15S)-15-[(1S)-1-(dimethylamino)ethyl]-N,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine

(1S,3R,6S,8R,11S,12S,15S)-15-[(1S)-1-(dimethylamino)ethyl]-N,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine (PubChem CID 163189199) has the molecular formula C27H48N2 and a molecular weight of 400.70 g/mol. Its IUPAC name is (1S,3R,6S,8R,11S,12S,15S)-15-[(1S)-1-(dimethylamino)ethyl]-N,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine.

Molecular Properties

Compound Name(1S,3R,6S,8R,11S,12S,15S)-15-[(1S)-1-(dimethylamino)ethyl]-N,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine
PubChem CID163189199
Molecular FormulaC27H48N2
Molecular Weight400.70 g/mol
Exact Mass400.38
IUPAC Name(1S,3R,6S,8R,11S,12S,15S)-15-[(1S)-1-(dimethylamino)ethyl]-N,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine
SMILESCN[C@H]1CC[C@]23C[C@]24CCC2(C)[C@@H]([C@H](C)N(C)C)CC[C@@]2(C)[C@@H]4CC[C@H]3C1(C)C
InChIInChI=1S/C27H48N2/c1-18(29(7)8)19-11-13-25(5)21-10-9-20-23(2,3)22(28-6)12-14-26(20)17-27(21,26)16-15-24(19,25)4/h18-22,28H,9-17H2,1-8H3/t18-,19+,20-,21-,22-,24?,25-,26+,27-/m0/s1
InChIKeyPLKVWYPBRRRIQG-VIOICAKGSA-N
XLogP5.96
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.70
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,3R,6S,8R,11S,12S,15S)-15-[(1S)-1-(dimethylamino)ethyl]-N,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine with MolForge

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Related Compounds

(1S,3R,6S,8R,11S,15S,16R)-N,7,7,12,16-pentamethyl-15-[(1S)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine
CID 46705406
(1S,3R,12S,16R)-15-[1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-6-(methylamino)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol
CID 129316904
(1R,3S,6R,8S,11R,12S,15S,16R)-N,N,7,7,12,16-hexamethyl-15-[(1R)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine
CID 162914529
(12S,14R)-15-[1-(dimethylamino)ethyl]-14-methoxy-N,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine;ethane
CID 145053421
[(1S,3R,6S,8R,11S,12S,14R,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-6-(methylamino)-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2-aminoacetate
CID 121264044
(1S,3R,6S,8R,11S,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-N,N,7,7,12,16-hexamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-9-en-6-amine
CID 10001751
(1S,3R,6S,8R,11S,12S,14R,15S,16R)-7,7,12,16-tetramethyl-6-(methylamino)-15-[(1R)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol
CID 124512245
(1S,3R,6S,8S,11S,12S,15R,16R)-15-[(2R)-but-3-en-2-yl]-6,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane
CID 159332098
2,2-dimethyl-3-[(3R)-3-[(3R,6S,8S,11S,12S,16R)-6,7,7,12,16-pentamethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]butyl]oxirane
CID 89137214
(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R,3E)-6-methylhepta-3,5-dien-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 10550282
(3R)-3-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]butanoic acid
CID 70959581
(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 162952519

Frequently Asked Questions

What is the IUPAC name of (1S,3R,6S,8R,11S,12S,15S)-15-[(1S)-1-(dimethylamino)ethyl]-N,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine?
The IUPAC name of (1S,3R,6S,8R,11S,12S,15S)-15-[(1S)-1-(dimethylamino)ethyl]-N,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine (CID 163189199) is (1S,3R,6S,8R,11S,12S,15S)-15-[(1S)-1-(dimethylamino)ethyl]-N,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine.
What is the SMILES notation for (1S,3R,6S,8R,11S,12S,15S)-15-[(1S)-1-(dimethylamino)ethyl]-N,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine?
The canonical SMILES for (1S,3R,6S,8R,11S,12S,15S)-15-[(1S)-1-(dimethylamino)ethyl]-N,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine is CN[C@H]1CC[C@]23C[C@]24CCC2(C)[C@@H]([C@H](C)N(C)C)CC[C@@]2(C)[C@@H]4CC[C@H]3C1(C)C.
What is the InChIKey of (1S,3R,6S,8R,11S,12S,15S)-15-[(1S)-1-(dimethylamino)ethyl]-N,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine?
The InChIKey is PLKVWYPBRRRIQG-VIOICAKGSA-N. The full InChI is InChI=1S/C27H48N2/c1-18(29(7)8)19-11-13-25(5)21-10-9-20-23(2,3)22(28-6)12-14-26(20)17-27(21,26)16-15-24(19,25)4/h18-22,28H,9-17H2,1-8H3/t18-,19+,20-,21-,22-,24?,25-,26+,27-/m0/s1.
What are the key properties of (1S,3R,6S,8R,11S,12S,15S)-15-[(1S)-1-(dimethylamino)ethyl]-N,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine?
(1S,3R,6S,8R,11S,12S,15S)-15-[(1S)-1-(dimethylamino)ethyl]-N,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine has a molecular weight of 400.70 g/mol, XLogP of 5.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,6S,8R,11S,12S,15S)-15-[(1S)-1-(dimethylamino)ethyl]-N,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine is sourced from PubChem (CID 163189199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).